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All results from a given calculation for F2O (Difluorine monoxide)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-63.428248
Energy at 298.15K-63.428908
HF Energy-63.073822
Nuclear repulsion energy40.363259
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 807 780 8.54      
2 A1 383 370 0.86      
3 B2 787 761 25.20      

Unscaled Zero Point Vibrational Energy (zpe) 988.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 955.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-31G
ABC
1.67735 0.31800 0.26732

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.654
F2 0.000 1.181 -0.291
F3 0.000 -1.181 -0.291

Atom - Atom Distances (Å)
  O1 F2 F3
O11.51261.5126
F21.51262.3623
F31.51262.3623

picture of Difluorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 O1 F3 102.682
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability